MMsINC Database Search


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MMsINC code: MMs00076087

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1ccccc1C1CC(=O)Nc2c1cc1CCCc1c2

InChI:

InChI=1/C18H16ClNO/c19-16-7-2-1-6-13(16)14-10-18(21)20-17-9-12-5-3-4-11(12)8-15(14)17/h1-2,6-9,14H,3-5,10H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8723 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -5.39053	SlogP: 4.30274	Reactive groups: 0

Topological Properties
Globularity: 0.123343	Sterimol/B1: 2.4989	Sterimol/B2: 2.97534	Sterimol/B3: 6.26716
Sterimol/B4: 8.00083	Sterimol/L: 12.2148

Surface and Volume Properties
Accessible surface: 504.549	Positive charged surface: 283.362	Negative charged surface: 221.186	Volume: 280.5
Hydrophobic surface: 432.102	Hydrophilic surface: 72.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.